[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate

C14H20O6 — CID 101078797

IUPAC[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](OC(C)=O)C1
InChIInChI=1S/C14H20O6/c1-8(15)17-7-10-5-11(18-9(2)16)13-12(6-10)19-14(3,4)20-13/h6,11-13H,5,7H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyPDHXCLVQIDUPJV-XQQFMLRXSA-N
MW284.31 g/mol
LogP1.33
Rot. Bonds3

About [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate

[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate (PubChem CID 101078797) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
PubChem CID101078797
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](OC(C)=O)C1
InChIInChI=1S/C14H20O6/c1-8(15)17-7-10-5-11(18-9(2)16)13-12(6-10)19-14(3,4)20-13/h6,11-13H,5,7H2,1-4H3/t11-,12+,13-/m0/s1
InChIKeyPDHXCLVQIDUPJV-XQQFMLRXSA-N
XLogP1.33
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
CID 102309674
(2Z)-2-(2,4-Hexadiynylidene)-3,4-diacetoxy-1,6-dioxaspiro(4,5)decane
CID 5806109
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
[(3aR,4R,5S,7aR)-4-acetyloxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] acetate
CID 15674852
[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 15736703
(3aS,4S,4aS,9aR)-4-(methoxymethoxy)-2,2,6,6-tetramethyl-4,4a,8,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-g][1,3]benzodioxine
CID 16037433
[(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 46703883
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
rac-(3aS,4R,5R,7aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole-4,5-diol
CID 121233016
[(3'aS,5R,6'R,7'R,7'aS)-7'-acetyloxy-4-ethenyl-2',2'-dimethylspiro[2H-furan-5,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-6'-yl]methyl acetate
CID 134840076
[(5R)-1,7-dioxaspiro[5.5]undec-3-en-5-yl] acetate
CID 134840284

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
The IUPAC name of [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate (CID 101078797) is [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate is CC(=O)OCC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](OC(C)=O)C1.
What is the InChIKey of [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
The InChIKey is PDHXCLVQIDUPJV-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(15)17-7-10-5-11(18-9(2)16)13-12(6-10)19-14(3,4)20-13/h6,11-13H,5,7H2,1-4H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate?
[(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate has a molecular weight of 284.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methyl acetate is sourced from PubChem (CID 101078797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).